2-[[2-(3-chlorophenyl)-5-methyl-1,2,3-triazol-4-yl]carbonylamino]terephthalic acid

Systemtic Name: 2-[[2-(3-chlorophenyl)-5-methyl-1,2,3-triazol-4-yl]carbonylamino]terephthalic acid Openeye Name: 2-[[2-(3-chlorophenyl)-5-methyl-triazole-4-carbonyl]amino]terephthalic acid CAS Name: 2-[[[2-(3-chlorophenyl)-5-methyl-4-triazolyl]-oxomethyl]amino]terephthalic acid IUPAC Name: 2-[[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]terephthalic acid Traditional Name: 2-[[2-(3-chlorophenyl)-5-methyl-triazole-4-carbonyl]amino]terephthalic acid Formula: C18H13ClN4O5 MolecularWeight: 400.77262

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(N=C1C(=O)NC2=C(C=CC(=C2)C(=O)O)C(=O)O)C3=CC(=CC=C3)Cl

Isomeric SMILES

CC1=NN(N=C1C(=O)NC2=C(C=CC(=C2)C(=O)O)C(=O)O)C3=CC(=CC=C3)Cl

InChI

InChI=1S/C18H13ClN4O5/c1-9-15(22-23(21-9)12-4-2-3-11(19)8-12)16(24)20-14-7-10(17(25)26)5-6-13(14)18(27)28/h2-8H,1H3,(H,20,24)(H,25,26)(H,27,28)